Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries

Molecular Diversity

Volumn 6, Issue 2, 2003, Pages 135-147

  Fontaine, Fabien ^a   Pastor, Manuel ^a   Gutiérrez De Terán, Hugo ^a   Lozano, Juan J ^a   Sanz, Ferran ^a  

^a Res Grp on Biomed Info (GRIB)   (Spain)

Author keywords

Almond; Diversity; GRIND; K means clustering; Molecular descriptors; Molecular library sampling; Principal component analysis; Quantum mechanical descriptors; VolSurf

Indexed keywords

ARTICLE; CHEMISTRY; HYDROPHILICITY; MOLECULAR INTERACTION; MOLECULAR LIBRARY; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM MECHANICS; SAMPLING;

COMBINATORIAL CHEMISTRY TECHNIQUES; COMPUTERS, MOLECULAR; DATABASES;

EID: 0347088831     PISSN: 13811991     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:MODI.0000006840.89805.e1     Document Type: Article

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